(3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol

C29H44O5 — CID 23428279

About (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol

(3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol (PubChem CID 23428279) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol.

Molecular Properties

• Compound Name: (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol
• PubChem CID: 23428279
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol
• SMILES: COc1cc(C)c(OC)c(C/C=C(\C)CC(O)/C=C(\C)CC/C=C(\C)C(O)C[C@@H]2OC2(C)C)c1
• InChI: InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h11-12,14,16-17,24,26-27,30-31H,9-10,13,15,18H2,1-8H3/b19-14+,20-12+,21-11+/t24?,26?,27-/m0/s1
• InChIKey: SWSVYTJJPVISMA-GZYSLUPLSA-N
• XLogP: 5.85
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol?

The IUPAC name of (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol (CID 23428279) is (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol.

What is the SMILES notation for (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol?

The canonical SMILES for (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol is COc1cc(C)c(OC)c(C/C=C(\C)CC(O)/C=C(\C)CC/C=C(\C)C(O)C[C@@H]2OC2(C)C)c1.

What is the InChIKey of (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol?

The InChIKey is SWSVYTJJPVISMA-GZYSLUPLSA-N. The full InChI is InChI=1S/C29H44O5/c1-19(10-9-11-21(3)26(31)18-27-29(5,6)34-27)14-24(30)15-20(2)12-13-23-17-25(32-7)16-22(4)28(23)33-8/h11-12,14,16-17,24,26-27,30-31H,9-10,13,15,18H2,1-8H3/b19-14+,20-12+,21-11+/t24?,26?,27-/m0/s1.

What are the key properties of (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol?

(3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol has a molecular weight of 472.67 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol is sourced from PubChem (CID 23428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).